(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

C27H36O4 — CID 56926117

IUPAC(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1
InChIKeyIBYXDWNHLOGYIN-OSVRZWSTSA-N
MW424.58 g/mol
LogP4.78
Rot. Bonds3

About (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 56926117) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID56926117
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1
InChIKeyIBYXDWNHLOGYIN-OSVRZWSTSA-N
XLogP4.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (CID 56926117) is (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is IBYXDWNHLOGYIN-OSVRZWSTSA-N. The full InChI is InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?
(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 424.58 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 56926117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).